MMsINC Database Search


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MMsINC code: MMs00673348

Type: Neutral
Formula: C₁₈H₂₀N₂OS

SMILES:

S=C(N1CCN(CC1)c1cc(ccc1)C)c1ccccc1O

InChI:

InChI=1/C18H20N2OS/c1-14-5-4-6-15(13-14)19-9-11-20(12-10-19)18(22)16-7-2-3-8-17(16)21/h2-8,13,21H,9-12H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=160.961 kcal/mol

Physical Properties
Molecular Weight: 312.437 g/mol	logS: -4.87948	SlogP: 3.19832	Reactive groups: 0

Topological Properties
Globularity: 0.0522815	Sterimol/B1: 3.54403	Sterimol/B2: 3.91863	Sterimol/B3: 4.34406
Sterimol/B4: 5.50307	Sterimol/L: 16.2875

Surface and Volume Properties
Accessible surface: 559.428	Positive charged surface: 333.828	Negative charged surface: 225.6	Volume: 308.25
Hydrophobic surface: 451.266	Hydrophilic surface: 108.162

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.